LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar  3 20:56:57 EST 2016

units           real
neigh_modify    delay 2 every 1
#newton          off

boundary        p p p

atom_style      full
bond_style      harmonic
angle_style     charmm
dihedral_style  charmmfsw
improper_style  harmonic

pair_style      lj/charmmfsw/coul/charmmfsh 8 12
Switching to CHARMM coulomb energy conversion constant (src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp:55)
pair_modify     mix arithmetic

fix             cmap all cmap charmm22.cmap
Reading potential file charmm22.cmap with DATE: 2016-09-26
fix_modify      cmap energy yes

read_data       gagg.data fix cmap crossterm CMAP
  orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  34 atoms
  scanning bonds ...
  4 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  12 = max dihedrals/atom
  scanning impropers ...
  1 = max impropers/atom
  reading bonds ...
  33 bonds
  reading angles ...
  57 angles
  reading dihedrals ...
  75 dihedrals
  reading impropers ...
  7 impropers
  4 = max # of 1-2 neighbors
  7 = max # of 1-3 neighbors
  13 = max # of 1-4 neighbors
  16 = max # of special neighbors

special_bonds   charmm
fix             1 all nve

#fix             1 all nvt temp 300 300 100.0
#fix             2 all shake 1e-9 500 0 m 1.0

velocity        all create 0.0 12345678 dist uniform

thermo          1000
thermo_style    custom step ecoul evdwl ebond eangle edihed f_cmap eimp
timestep        2.0

run             100000
Neighbor list info ...
  update every 1 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/charmmfsw/coul/charmmfsh, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.94 | 15.57 | 16.2 Mbytes
Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro 
       0     16.28796  -0.85933785    1.2470497    4.8441789    4.5432816    -1.473352   0.10453023 
    1000    18.817034  -0.84376064   0.78927748    2.7554954    4.4369572   -2.7762224   0.12700913 
    2000    18.091506   -1.0458619   0.72328506    3.0956514    4.6724302   -2.3582544   0.22717594 
    3000    17.841047   -1.2177066   0.72658478    2.6693344    5.4322049   -2.0735857  0.075472354 
    4000    16.203768  -0.43010212   0.99813471    3.9020929    5.2015958    -2.562376   0.17393693 
    5000     17.74278  -0.58387686    0.9095749    3.4440437    4.5474453   -2.3771369   0.12369887 
    6000     18.84065   -1.5987004   0.81046711    2.9214019    4.5243733   -2.3180496   0.12365723 
    7000     18.84546  -0.96510756   0.57164583    3.0069325    4.6579161   -2.8966842     0.186473 
    8000    16.965729  -0.85937109   0.62698075    3.6416157    5.2427548   -2.4812956   0.14018019 
    9000    16.847152  -0.23916171   0.76630294    3.8009862     4.406686   -2.2021529   0.17987959 
   10000    17.553634   -1.2829064    1.1657706      3.91235    5.0547763   -2.9598949   0.34416627 
   11000    17.985844    -1.546548   0.84770734    3.3368355    5.6621242   -2.6329556   0.24353209 
   12000    17.803315   -1.0407428   0.74246591    3.6148861    4.7651023   -2.5084818   0.10619443 
   13000    18.979298   -1.3899069   0.54140353     2.824908    4.7549927   -2.5037439    0.1195534 
   14000    17.009076  -0.79641495   0.94514807    3.8784683    4.5107542   -2.2861686  0.076775119 
   15000    16.527651  -0.10009622   0.73467885    3.6878968    5.0899041   -2.6692893   0.18460865 
   16000    18.604151   -1.2210802   0.73655927    3.5718605    4.2964962   -2.1189359   0.14449313 
   17000    18.546852   -1.4467993   0.87198724    3.1105181    4.4184817   -2.1495741  0.051004484 
   18000    18.269987  -0.90581341    0.7831269    3.2002375    4.2239607   -2.0289403  0.067912952 
   19000    18.365165   -1.5425052   0.84132905    3.5171046     4.582444   -2.3624811   0.15993488 
   20000    17.919207  -0.79257338   0.83410115    3.3693164    4.4968189   -2.7465541    0.1841698 
   21000    16.278922  -0.44214815    1.0902282    4.1142335    4.6450522   -2.4508096   0.14648872 
   22000    17.980488   -1.1391025    0.8652074    3.3488636    4.6605505   -2.4768211  0.082465921 
   23000     18.89971   -1.3694963   0.64862919    3.3841726    4.4302445   -2.2592268   0.13555028 
   24000    17.161166  -0.55945806   0.69448645    3.4675689    5.0748468   -2.5837022    0.2986302 
   25000    17.156172  -0.68212797   0.95625815    3.9473369    4.6696376    -2.597154   0.27829376 
   26000    17.825866  -0.73781842   0.75572313     3.303994    4.6064489   -2.4678257    0.1101394 
   27000    18.616198   -1.1970872   0.74929218    2.7266748    4.5928796   -2.3031488   0.10452726 
   28000    17.263879   -1.1343882    1.3560474    3.5869107     4.954875   -2.3468498  0.055318117 
   29000    18.218484  -0.64810872   0.68572616    3.3763474    4.5347093   -2.5532561  0.044134638 
   30000    17.213834   -1.1463665   0.81650849    4.5021522    4.5992871     -2.40695   0.04205291 
   31000      17.8559  -0.99467757   0.71511439    3.5755686    4.9305642   -2.6691079   0.15067927 
   32000    17.632612   -0.8302854    1.2248328    3.4735959    4.6212801   -2.7231143   0.34288338 
   33000    17.176657  -0.64567669   0.97026796    3.3935778    4.5587216   -2.2673303   0.14591296 
   34000    17.928014  -0.78865694   0.54309368     3.508016    4.7763531   -2.4383684   0.18688827 
   35000    17.961344   -1.3258434   0.79791264    3.6021659    4.7174496   -2.4153924   0.14281974 
   36000    17.363519  -0.87152419   0.86057615    3.9176779    4.3965038   -2.1041204   0.12738842 
   37000     16.06135   -1.0007854    1.3152379    4.9256357    4.4181047   -2.2698823   0.20913478 
   38000    16.980479  -0.95646429   0.81311125    3.9783382    5.1047807   -2.5399437   0.20183215 
   39000    18.494869  -0.90369184      0.71368    2.9713413    4.7252974   -2.4204755   0.15716213 
   40000    17.879106  -0.86166372   0.89882312    3.4726397    4.3971385   -2.3460741   0.13021249 
   41000    18.035763   -1.2809432   0.91931903    3.4005222    4.5201606    -2.411653   0.10482408 
   42000    17.688254   -1.0984284   0.93541053     3.723003    4.6284132   -2.2978157  0.098932073 
   43000    17.162211   -1.2347977    1.0781323    4.0892528    4.6269303   -2.3550598   0.05480233 
   44000    17.368788  -0.62753591   0.95568557    3.2537525    4.6683551    -2.316093   0.17116275 
   45000     17.28803  -0.76881568   0.92524577    3.6089685    4.3707256   -2.2940853  0.054227805 
   46000    17.659642   -1.0636933   0.62134856    3.7988149     4.642663   -2.2567824  0.059618876 
   47000    17.520356  -0.73678104   0.65813025    3.5138815    4.6758778   -2.2989321  0.099899312 
   48000    16.812802  -0.88677379    0.9634123    3.5723247    5.1067533   -2.3228969    0.1375947 
   49000    16.689302  -0.84108162   0.97663708    4.5288711    4.2042907   -2.0960932   0.12712083 
   50000     17.34708  -0.99417589   0.74282621    4.0884892    4.4655725   -2.3445562  0.040137606 
   51000    18.386747   -1.4258618    0.7415682    3.5702618    4.3472793   -2.3531028  0.076627832 
   52000     18.62586   -1.3545312    0.8226399    2.8749248    4.6581056   -2.1415891  0.074885964 
   53000    18.142099   -1.0903937    1.0355955      3.39219    4.3761473   -2.3714216   0.12991324 
   54000    18.452949   -1.2117507   0.79702906    3.0176388    4.4872416   -2.3195176  0.073698473 
   55000    17.317369  -0.89629461    0.7135235    4.0285995    4.8471482   -2.3306208  0.067829904 
   56000    17.331139  -0.70400555   0.92933471    3.1428751    5.1938451   -2.3960347   0.10207963 
   57000    17.769688  -0.69097945    0.6761737    3.6233451    4.3309071    -2.588033   0.33444943 
   58000    17.808019  -0.50062525   0.84330344    3.0780006    4.4191107   -2.2626852   0.23176683 
   59000    16.974427  -0.22275961    1.1171381    3.6002905    4.8457806   -2.4506404  0.086485736 
   60000    18.426097   -1.1640712   0.89526359    3.0738119    4.3475275   -2.2585607   0.17344541 
   61000    18.347861   -1.1389796   0.94799071    3.3858595    4.3778565   -2.4264935  0.022565214 
   62000    17.472407 -0.054270199   0.78119769    3.5192829    4.5922308   -2.7152004  0.077668809 
   63000    18.451352  -0.99265328   0.65501446    3.1607389    4.4871585   -2.3972756    0.1095194 
   64000    17.664837   -1.3148668   0.94502551    3.7697825    4.6332111   -2.4479629    0.2841013 
   65000    17.857844  -0.82183909   0.94533467    3.3987595    4.7509642   -2.9322189   0.15667848 
   66000    16.809282  -0.11096144   0.79005552    4.2974065     4.667357     -2.85833   0.08678995 
   67000    18.331716  -0.77668223   0.85848669     2.630497    4.6984372   -2.6328844   0.20335427 
   68000    17.818595  -0.93709899   0.87885516    3.3973927    4.4542279   -2.2667437   0.18791512 
   69000    18.115509    -1.440213     1.347904    3.3737104    4.3392351   -2.3748603   0.15273089 
   70000    17.230663  -0.76722679   0.77580436     3.920298    4.3064374    -2.057197    0.1064338 
   71000    17.972819  -0.56240735   0.69337989    3.2513062    4.5245288   -2.5597279   0.27216928 
   72000    18.432872   -1.3313091   0.84535471    3.1727393     4.483952   -2.4128395    0.1378963 
   73000    17.697723  -0.97837773    1.0529842    3.8074009      4.72378   -2.7174621   0.17825868 
   74000    18.504521   -1.1231346   0.88277801    3.0479334    4.3481094   -2.2732739  0.086093125 
   75000    17.934978   -1.4213334    0.9145673    3.8583169    4.5864462   -2.3243695  0.081450732 
   76000    18.508287  -0.98310739   0.64131006    3.2474703    4.4350548   -2.2768941   0.11216496 
   77000    16.846831   -1.1997156   0.97525037    4.5115234    4.4822983   -2.2271894   0.15009063 
   78000    18.298764  -0.89093904     1.151268    2.9546969    4.5531473   -2.6022807   0.17136053 
   79000    17.440102  -0.84471365   0.79902079    3.7146172    4.5874272   -2.3161711  0.074592893 
   80000     16.96787  -0.76797183    1.1525337    3.4597685     5.140513   -2.6897182   0.21382322 
   81000    17.081167   -1.0035883    0.9417994    4.3325391    4.7180405   -2.6083103   0.19511734 
   82000    16.507622     -1.05195    1.1260094    4.2926577    4.7646789   -2.4006964   0.14462259 
   83000    17.693074  -0.86921671   0.78469232    3.2635421    4.7625581   -2.1472473  0.089898176 
   84000    17.485199  -0.63086362   0.84462236    3.7419011    4.3478352   -2.2855255   0.12993625 
   85000    17.791978   -1.2653364   0.83896065    3.8569475    4.7233956   -2.4464365   0.10326311 
   86000    17.859089  -0.81401354   0.81139105    3.4899076    4.5074402   -2.3756207   0.13928587 
   87000    17.922335    -1.381674    1.1201002    4.0246458    4.8013529   -3.0706282   0.14319694 
   88000    17.891848   -1.1065441   0.95945646    3.8687633    4.2747388   -2.2353028    0.2196999 
   89000    17.618833  -0.74803168    1.0695045    2.8694377    4.9185961   -2.2867946   0.14163937 
   90000    18.321207    -1.332528   0.81671672     3.921007    4.2555562   -2.4712797  0.071633057 
   91000    18.553104   -1.3004122    0.9317915    3.1911912    4.3221185   -2.2542173  0.090485864 
   92000     17.39548  -0.87272071   0.96671708    3.8750471    4.3904352   -2.5461358    0.1301959 
   93000    17.706773   -1.0859407   0.96681042    3.5302332    4.5674911   -2.2899428  0.051797638 
   94000    18.315271   -1.0896814   0.82594056     3.253212    4.6972747   -2.3528794   0.14073237 
   95000    17.512959   -1.2251671    1.1726435     3.870858    4.2950784   -2.3334602  0.063946067 
   96000    17.196402    -1.350795    1.0149203    4.5463081      4.46194   -2.2969009  0.057997074 
   97000    18.119424   -1.1822278    1.0710466    2.9669136    4.5028366   -2.3136825   0.10116804 
   98000    18.611528   -1.1675308   0.86166718    3.8663186    4.5385301   -3.2887663   0.17772415 
   99000    17.221377  -0.72476724    1.0463603    3.2816006    4.9591142   -2.6471303   0.23335447 
  100000    17.500556   -1.0148716    1.2155656    3.5359122    4.5111603   -2.2594507   0.14328565 
Loop time of 2.16745 on 4 procs for 100000 steps with 34 atoms

Performance: 7972.502 ns/day, 0.003 hours/ns, 46137.167 timesteps/s
94.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.058708   | 0.22252    | 0.54183    |  40.5 | 10.27
Bond    | 0.038348   | 0.31503    | 0.66653    |  48.0 | 14.53
Neigh   | 0.0070002  | 0.007808   | 0.0096803  |   1.2 |  0.36
Comm    | 0.42884    | 1.1121     | 1.5566     |  42.8 | 51.31
Output  | 0.002564   | 0.0036213  | 0.0063593  |   2.6 |  0.17
Modify  | 0.036094   | 0.12956    | 0.22792    |  25.9 |  5.98
Other   |            | 0.3768     |            |       | 17.38

Nlocal:    8.5 ave 15 max 2 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    25.5 ave 32 max 19 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    98.75 ave 271 max 18 min
Histogram: 2 0 1 0 0 0 0 0 0 1

Total # of neighbors = 395
Ave neighs/atom = 11.6176
Ave special neighs/atom = 9.52941
Neighbor list builds = 236
Dangerous builds = 0
Total wall time: 0:00:02
